For several months, the coronavirus COVID-19 pandemic has threatened human lives affecting almost all countries around the world. Unfortunately, there have been no vaccines and drugs to prevent COVID-19 yet. By Dr. Fauci from the White House Coronavirus Task Force, the first vaccine could be developed as early as 2021 Spring despite the warning of the second wave of coronavirus coming fall in 2020. Thus, urgent drug development for COVID-19 is necessary. One possible approach to expedite the development should utilize molecular dynamics (MD) simulations and drug binding simulations to screen and propose potential compounds, including the current trial drugs such as Remdesivir, as quickly as possible.

How I built it

Computer simulations, of course, can provide easy, fast, and safe approaches to test the dummy receptors, which play like ACE2 receptors, fishing the virus and even mutants.

Challenges I ran into

To search and list small molecules to inhibit SARS-CoV-2 virus protein.

Accomplishments that I'm proud of

Screening the binding mode between the target SARS-CoV-2 3CL protease and existing drugs. Predictions of binding free energies using homology modeling and docking simulations.

What's next for Computational drug screening to COVID-19

In vitro assays to validate predictions

Built With

  • chimera
  • molecular-dynamics-simulations
  • swissdock
  • swissmodel
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